2-{5-[4-(pyridin-2-ylmethyl)-1,4-diazepane-1-carbonyl]-1H-pyrazol-3-yl}phenol

• ChemBase编号: 794287
• 分子式: C21H23N5O2
• 平均质量: 377.43962
• 单一同位素质量: 377.185175
• SMILES: c1(cc(n[nH]1)c1c(O)cccc1)C(=O)N1CCN(Cc2ncccc2)CCC1
• Canonical SMILES: O=C(c1[nH]nc(c1)c1ccccc1O)N1CCCN(CC1)Cc1ccccn1
• InChI: InChI=1S/C21H23N5O2/c27-20-8-2-1-7-17(20)18-14-19(24-23-18)21(28)26-11-5-10-25(12-13-26)15-16-6-3-4-9-22-16/h1-4,6-9,14,27H,5,10-13,15H2,(H,23,24)
• InChIKey: ZOHWUDBFNJRYPF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-{5-[4-(pyridin-2-ylmethyl)-1,4-diazepane-1-carbonyl]-1H-pyrazol-3-yl}phenol
• IUPAC传统名: 2-{5-[4-(pyridin-2-ylmethyl)-1,4-diazepane-1-carbonyl]-1H-pyrazol-3-yl}phenol
• 别名: 2-(5-{[4-(2-pyridinylmethyl)-1,4-diazepan-1-yl]carbonyl}-1H-pyrazol-3-yl)phenol

理论计算性质

JChem

• Acid pKa: 8.804788
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 0.73729044
• LogD (pH = 7.4): 1.6587971
• Log P: 1.7202857
• 摩尔折射率: 108.0888 cm^3
• 极化性: 42.075253 Å^3
• 极化表面积: 85.35 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 2
• Log P: -0.51
• LOG S: -0.95
• 极化表面积: 85.35 Å^2
• 可自由旋转的化学键: 4